Mrv0541 02251205352D          

 59 58  0  0  1  0            999 V2000
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    4.1845   10.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   10.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    9.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    8.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    7.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    7.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    6.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    5.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3448    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153    0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -0.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9356    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2858    0.4935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    1.0336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9094   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259    1.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1761    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8303    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158   -0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7162   -4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2563   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0664   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6065   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4167   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6867   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4968   -4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0369   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0876   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -0.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
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 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 24 59  1  1  0  0  0
M  CHG  2  28  -1  33   1
M  END
> <DATABASE_ID>
FDB025633

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
LZLVZIFMYXDKCN-YACUFSJGSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.36147506660436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064465483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744276955093055

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.60589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025633

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

$$$$